Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5476
- Core Entity Id
- 9277
- Source Entity Count
- 1
- Preferred Name
- 4(18),13-clerodadien-3-oxo-15-oicacid methylester
- Name En
- Pubchem Id
- 101036871
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(=CC(=O)OC)C)CCC(=O)C2=C)C
- Molecular Formula
- C21H32O3
- Molecular Weight
- 332.4840
- Inchikey
- ZVAFNAGXPSZGMM-NOEHTLDFSA-N
- Inchi
- InChI=1S/C21H32O3/c1-14(13-19(23)24-6)9-11-20(4)15(2)10-12-21(5)16(3)17(22)7-8-18(20)21/h13,15,18H,3,7-12H2,1-2,4-6H3/b14-13+/t15-,18-,20+,21+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC(=O)C2=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8637
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4(18),13-Clerodadien-3-oxo-15-oic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4(18),13-Clerodadien-3-oxo-15-oic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4(18),13-clerodadien-3-oxo-15-oicacid methylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4(18),13-clerodadien-3-oxo-15-oicacid methylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
高一枝黄花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO YI ZHI HUANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Canadian Goldenrod
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4(18),13-Clerodadien-3-oxo-15-oic acid methyl ester高一枝黄花GAO YI ZHI HUANG HUACanadian Goldenrod
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009837
Tcmid
3835
Pub Chem
101036871
Tcmbank
TCMBANKIN006760
Etcm Ingredient
4(18),13-Clerodadien-3-oxo-15-oic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-384C7D8BF36BITX-INGREDIENT-3B3A5FDCAFDA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O3/c1-14(13-19(23)24-6)9-11-20(4)15(2)10-12-21(5)16(3)17(22)7-8-18(20)21/h13,15,18H,3,7-12H2,1-2,4-6H3/b14-13+/t15-,18-,20+,21+/m1/s1
Mol Wt
332.4840000000001
Mol Log P
4.863700000000005
In Ch Ikey
ZVAFNAGXPSZGMM-NOEHTLDFSA-N
Tcm Name
高一枝黄花
Tcm Name2
GAO YI ZHI HUANG HUA
Mol2 Path
/TCM_database/2007_3d_all/03835.mol2
Reference
2366
Num Hdonors
0
Tcm Name En
Canadian Goldenrod
Drug Likeness
0.545
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC(=O)C2=C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)OC)C)CCC(=O)C2=C)C
Molecular Weight
332.240
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.170
Quantitative Estimate Of Drug Likeness（Qed）
0.419